MolNFT v1 · #66523 · protein
A higher resolution structure of RV0554 from mycobacterium tuberculosis complexed with malonic acid
3HSS · Putative bromoperoxidase: “A higher resolution structure of RV0554 from mycobacterium tuberculosis complexed with malonic acid”. X-ray diffraction, 1 ligand (NA), 4 pockets (best druggability 0.82). MolNFT v1 #66523 on GenesisL1: 3D…
- PDB
- 3HSS
- Type
- protein
- Length
- 535 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative bromoperoxidase
- EC
- 1.11.1.-
- UniProt
- O06420
- Ligands
- NA
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative bromoperoxidase (EC 1.11.1.-) | protein | 274 | 46% helix, 19% strand | O06420 |
| B | Putative bromoperoxidase (EC 1.11.1.-) | protein | 261 | 48% helix, 15% strand | O06420 |
Ligands and binding sites
- NA · Sodium ion · metal · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
- MLA · Malonic acid · additive · 3 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 666 | 0.82 | 0.86 | 61 | MLA |
| 2 | 729 | 0.82 | 0.85 | 62 | TRS, MLA, EDO, ACT |
| 3 | 52 | 0.65 | 0.95 | 16 | empty |
| 4 | 131 | 0.58 | 0.83 | 28 | EDO |
Interfaces
1 interface between chains.
- A–B · 1674 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 3HSS · A higher resolution structure of Rv0554 from Mycobacterium tuberculosis complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt O06420
- Elsewhere: RCSB PDB 3HSS · PDBe 3HSS · UniProt O06420
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